1-(3-chlorophenyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one

C17H15ClN2O — CID 86585689

IUPAC1-(3-chlorophenyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
SMILESO=C1Nc2ccccc2N2C1CCC2c1cccc(Cl)c1
InChIInChI=1S/C17H15ClN2O/c18-12-5-3-4-11(10-12)14-8-9-16-17(21)19-13-6-1-2-7-15(13)20(14)16/h1-7,10,14,16H,8-9H2,(H,19,21)
InChIKeySQKDQAMRHMHPDG-UHFFFAOYSA-N
MW298.77 g/mol
LogP4.00
Rot. Bonds1

About 1-(3-chlorophenyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one

1-(3-chlorophenyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one (PubChem CID 86585689) has the molecular formula C17H15ClN2O and a molecular weight of 298.77 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
PubChem CID86585689
Molecular FormulaC17H15ClN2O
Molecular Weight298.77 g/mol
Exact Mass298.09
IUPAC Name1-(3-chlorophenyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
SMILESO=C1Nc2ccccc2N2C1CCC2c1cccc(Cl)c1
InChIInChI=1S/C17H15ClN2O/c18-12-5-3-4-11(10-12)14-8-9-16-17(21)19-13-6-1-2-7-15(13)20(14)16/h1-7,10,14,16H,8-9H2,(H,19,21)
InChIKeySQKDQAMRHMHPDG-UHFFFAOYSA-N
XLogP4.00
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one?
The IUPAC name of 1-(3-chlorophenyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one (CID 86585689) is 1-(3-chlorophenyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one.
What is the SMILES notation for 1-(3-chlorophenyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one?
The canonical SMILES for 1-(3-chlorophenyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one is O=C1Nc2ccccc2N2C1CCC2c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one?
The InChIKey is SQKDQAMRHMHPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O/c18-12-5-3-4-11(10-12)14-8-9-16-17(21)19-13-6-1-2-7-15(13)20(14)16/h1-7,10,14,16H,8-9H2,(H,19,21).
What are the key properties of 1-(3-chlorophenyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one?
1-(3-chlorophenyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one has a molecular weight of 298.77 g/mol, XLogP of 4.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one is sourced from PubChem (CID 86585689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).